ID: ALA5288388
Chembl Id: CHEMBL5288388
Max Phase: Preclinical
Molecular Formula: C22H29N5S
Molecular Weight: 395.58
Associated Items:
Canonical SMILES: CCCCN(CCCC)c1ccnc(NCc2csc(-c3ccccc3)n2)n1
Standard InChI: InChI=1S/C22H29N5S/c1-3-5-14-27(15-6-4-2)20-12-13-23-22(26-20)24-16-19-17-28-21(25-19)18-10-8-7-9-11-18/h7-13,17H,3-6,14-16H2,1-2H3,(H,23,24,26)
Standard InChI Key: UFPJMBOLQATAPQ-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 395.58 | Molecular Weight (Monoisotopic): 395.2144 | AlogP: 5.62 | #Rotatable Bonds: 11 |
| Polar Surface Area: 53.94 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.06 | CX LogP: 6.04 | CX LogD: 5.89 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.46 | Np Likeness Score: -1.71 |
| 1. Zhao W, Sun X, Shi L, Cai SZ, Ma ZR.. (2022) Discovery of novel analogs of KHS101 as transforming acidic coiled coil containing protein 3 (TACC3) inhibitors for the treatment of glioblastoma., 244 [PMID:36332551] [10.1016/j.ejmech.2022.114874] |
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